1-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propan-2-yl acetate

C11H14O5 — CID 54751220

IUPAC1-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)Cc1cc(O)c(C)c(=O)o1
InChIInChI=1S/C11H14O5/c1-6(15-8(3)12)4-9-5-10(13)7(2)11(14)16-9/h5-6,13H,4H2,1-3H3
InChIKeyRDOULNBRWCNTNY-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.15
Rot. Bonds3

About 1-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propan-2-yl acetate

1-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propan-2-yl acetate (PubChem CID 54751220) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 1-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propan-2-yl acetate.

Molecular Properties

Compound Name1-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propan-2-yl acetate
PubChem CID54751220
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name1-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)Cc1cc(O)c(C)c(=O)o1
InChIInChI=1S/C11H14O5/c1-6(15-8(3)12)4-9-5-10(13)7(2)11(14)16-9/h5-6,13H,4H2,1-3H3
InChIKeyRDOULNBRWCNTNY-UHFFFAOYSA-N
XLogP1.15
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester
CID 170485
ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 76918
4,6-Dimethyl-5-formylpyran-2-one
CID 95775
Desmethylnectriapyrone
CID 54689128
Kava
CID 5281052
(E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid
CID 44566950
4-Hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one
CID 54679299
(2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid
CID 44566949
Chlamydospordiol
CID 190904
Cladobotrin VI
CID 10059573
2H-Pyran-2-one, 5-(hydroxymethyl)-4-methoxy-6-propyl-
CID 10352700
Npc161706
CID 11241196

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propan-2-yl acetate?
The IUPAC name of 1-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propan-2-yl acetate (CID 54751220) is 1-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propan-2-yl acetate.
What is the SMILES notation for 1-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propan-2-yl acetate?
The canonical SMILES for 1-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propan-2-yl acetate is CC(=O)OC(C)Cc1cc(O)c(C)c(=O)o1.
What is the InChIKey of 1-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propan-2-yl acetate?
The InChIKey is RDOULNBRWCNTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-6(15-8(3)12)4-9-5-10(13)7(2)11(14)16-9/h5-6,13H,4H2,1-3H3.
What are the key properties of 1-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propan-2-yl acetate?
1-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propan-2-yl acetate has a molecular weight of 226.23 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propan-2-yl acetate is sourced from PubChem (CID 54751220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).